SIAL-ZINC04556516

MMsINC code: MMs03922654

• Type: Ionized
• Formula: C₁₅H₂₀NO₁₇S₂-3
• SMILES: S(OC1C(O)C=C(OC1OC(C(O)C(NC(=O)CC)C=O)C(O)COS(=O)(=O)[O-])C(=O)[O-])(=O)(=O)[O-]
• InChI: InChI=1/C15H23NO17S2/c1-2-10(20)16-6(4-17)11(21)12(8(19)5-30-34(24,25)26)32-15-13(33-35(27,28)29)7(18)3-9(31-15)14(22)23/h3-4,6-8,11-13,15,18-19,21H,2,5H2,1H3,(H,16,20)(H,22,23)(H,24,25,26)(H,27,28,29)/p-3/t6-,7-,8-,11+,12-,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=37.5711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.447 g/mol
• logS: -1.11116
• SlogP: -6.1397
• Reactive groups: 1

Topological Properties

• Globularity: 0.374701
• Sterimol/B1: 4.49086
• Sterimol/B2: 4.74432
• Sterimol/B3: 6.53401
• Sterimol/B4: 8.21599
• Sterimol/L: 15.8442

Surface and Volume Properties

• Accessible surface: 680.252
• Positive charged surface: 271.243
• Negative charged surface: 409.009
• Volume: 392.75
• Hydrophobic surface: 192.285
• Hydrophilic surface: 487.967

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 8
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0